ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate

C32H43N5O7 — CID 11376986

IUPACethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)NCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C32H43N5O7/c1-4-42-29(39)21-36(18-19-37(22-30(40)43-5-2)23-31(41)44-6-3)20-28(38)33-16-11-17-34-32-24-12-7-9-14-26(24)35-27-15-10-8-13-25(27)32/h7-10,12-15H,4-6,11,16-23H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyOXKBIHFXGZDWDS-UHFFFAOYSA-N
MW609.72 g/mol
LogP2.60
Rot. Bonds19

About ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate

ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate (PubChem CID 11376986) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
PubChem CID11376986
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Nameethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)NCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C32H43N5O7/c1-4-42-29(39)21-36(18-19-37(22-30(40)43-5-2)23-31(41)44-6-3)20-28(38)33-16-11-17-34-32-24-12-7-9-14-26(24)35-27-15-10-8-13-25(27)32/h7-10,12-15H,4-6,11,16-23H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyOXKBIHFXGZDWDS-UHFFFAOYSA-N
XLogP2.60
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate (CID 11376986) is ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate is CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)NCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The InChIKey is OXKBIHFXGZDWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-4-42-29(39)21-36(18-19-37(22-30(40)43-5-2)23-31(41)44-6-3)20-28(38)33-16-11-17-34-32-24-12-7-9-14-26(24)35-27-15-10-8-13-25(27)32/h7-10,12-15H,4-6,11,16-23H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate has a molecular weight of 609.72 g/mol, XLogP of 2.60, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 11376986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).